- PDB-5sf4: Crystal Structure of human phosphodiesterase 10 in complex with 6... -
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基本情報
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データベース: PDB / ID: 5sf4
タイトル
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
要素
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 2.25→43.31 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.932 / SU B: 8.106 / SU ML: 0.185 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.278 / ESU R Free: 0.215 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: ligand has slightly different conformations in each copy of the a.u. some unfavorable intramolecular interactions present in the ligand, e.g. two NH-groups pointing towards each other. ...詳細: ligand has slightly different conformations in each copy of the a.u. some unfavorable intramolecular interactions present in the ligand, e.g. two NH-groups pointing towards each other. cyclopropyl ring perpendicular to pyrimidine due to proximity of 2-dimethylamino-ethyl group.
Rfactor
反射数
%反射
Selection details
Rfree
0.2345
3611
5 %
RANDOM
Rwork
0.1847
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obs
0.1871
69078
96.77 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK